2-amino-3-[[3-(azetidine-1-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(3-methylbutyl)-5-phenylimidazol-4-one

C26H29F3N4O2 — CID 135155583

IUPAC2-amino-3-[[3-(azetidine-1-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(3-methylbutyl)-5-phenylimidazol-4-one
SMILESCC(C)CCC1(c2ccccc2)N=C(N)N(Cc2ccc(C(F)(F)F)c(C(=O)N3CCC3)c2)C1=O
InChIInChI=1S/C26H29F3N4O2/c1-17(2)11-12-25(19-7-4-3-5-8-19)23(35)33(24(30)31-25)16-18-9-10-21(26(27,28)29)20(15-18)22(34)32-13-6-14-32/h3-5,7-10,15,17H,6,11-14,16H2,1-2H3,(H2,30,31)
InChIKeyOYTYNAVSCOHEHR-UHFFFAOYSA-N
MW486.54 g/mol
LogP4.54
Rot. Bonds7

About 2-amino-3-[[3-(azetidine-1-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(3-methylbutyl)-5-phenylimidazol-4-one

2-amino-3-[[3-(azetidine-1-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(3-methylbutyl)-5-phenylimidazol-4-one (PubChem CID 135155583) has the molecular formula C26H29F3N4O2 and a molecular weight of 486.54 g/mol. Its IUPAC name is 2-amino-3-[[3-(azetidine-1-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(3-methylbutyl)-5-phenylimidazol-4-one.

Molecular Properties

Compound Name2-amino-3-[[3-(azetidine-1-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(3-methylbutyl)-5-phenylimidazol-4-one
PubChem CID135155583
Molecular FormulaC26H29F3N4O2
Molecular Weight486.54 g/mol
Exact Mass486.22
IUPAC Name2-amino-3-[[3-(azetidine-1-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(3-methylbutyl)-5-phenylimidazol-4-one
SMILESCC(C)CCC1(c2ccccc2)N=C(N)N(Cc2ccc(C(F)(F)F)c(C(=O)N3CCC3)c2)C1=O
InChIInChI=1S/C26H29F3N4O2/c1-17(2)11-12-25(19-7-4-3-5-8-19)23(35)33(24(30)31-25)16-18-9-10-21(26(27,28)29)20(15-18)22(34)32-13-6-14-32/h3-5,7-10,15,17H,6,11-14,16H2,1-2H3,(H2,30,31)
InChIKeyOYTYNAVSCOHEHR-UHFFFAOYSA-N
XLogP4.54
TPSA79.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[3-(azetidine-1-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(3-methylbutyl)-5-phenylimidazol-4-one?
The IUPAC name of 2-amino-3-[[3-(azetidine-1-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(3-methylbutyl)-5-phenylimidazol-4-one (CID 135155583) is 2-amino-3-[[3-(azetidine-1-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(3-methylbutyl)-5-phenylimidazol-4-one.
What is the SMILES notation for 2-amino-3-[[3-(azetidine-1-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(3-methylbutyl)-5-phenylimidazol-4-one?
The canonical SMILES for 2-amino-3-[[3-(azetidine-1-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(3-methylbutyl)-5-phenylimidazol-4-one is CC(C)CCC1(c2ccccc2)N=C(N)N(Cc2ccc(C(F)(F)F)c(C(=O)N3CCC3)c2)C1=O.
What is the InChIKey of 2-amino-3-[[3-(azetidine-1-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(3-methylbutyl)-5-phenylimidazol-4-one?
The InChIKey is OYTYNAVSCOHEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O2/c1-17(2)11-12-25(19-7-4-3-5-8-19)23(35)33(24(30)31-25)16-18-9-10-21(26(27,28)29)20(15-18)22(34)32-13-6-14-32/h3-5,7-10,15,17H,6,11-14,16H2,1-2H3,(H2,30,31).
What are the key properties of 2-amino-3-[[3-(azetidine-1-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(3-methylbutyl)-5-phenylimidazol-4-one?
2-amino-3-[[3-(azetidine-1-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(3-methylbutyl)-5-phenylimidazol-4-one has a molecular weight of 486.54 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[3-(azetidine-1-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(3-methylbutyl)-5-phenylimidazol-4-one is sourced from PubChem (CID 135155583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).